Tools · Cheminformatics & Structure
Purchasability Screen
Check which molecules are listed as in stock in ZINC20, with vendors and catalog numbers, by exact, parent or connectivity InChIKey match
Hardware and price
Price per run
What a typical run reserves from your wallet: the catalog's expected runtime on each piece of hardware × your plan's per-second rate. Larger inputs reserve more, and you're charged only for the seconds the job actually runs.
| Hardware | Typical runtime | Basic | Starter | Pro | Enterprise |
|---|---|---|---|---|---|
| CPUDefault | 5 min | $0.042 | $0.024 | $0.015 | $0.009 |
In workflows
Chain it with other steps.
Each input and output has a data kind, so the builder only connects steps that fit.
Inputs
- Molecules (list) · optionalSMILES, INCHI, MOLBLOCK
- Table (list) · optionalCSV, TSV, JSON
Outputs
- ArchiveZIP
- TableCSV
- MoleculesSMILES
- MoleculesSMILES
Ready-made workflows that use it
- Map where hits are metabolized and whether their building blocks are in stockStandardize → metabolites and in-stock building blocksDevelopability and ADMET triage
References
The method behind it.
- John J. Irwin, Khanh G. Tang, Jennifer Young et al. (2020). ZINC20—A Free Ultralarge-Scale Chemical Database for Ligand Discovery. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.0c00675 (opens in a new tab)
- Stephen R Heller, Alan McNaught, Igor Pletnev et al. (2015). InChI, the IUPAC International Chemical Identifier. Journal of Cheminformatics. doi:10.1186/s13321-015-0068-4 (opens in a new tab)
Run via API
Submit it from your own code.
Use an API key from your account. The estimate uses your plan's rates; submitting reserves that amount from your wallet.
# Estimate the reservation for your plan (payload fields: see the API reference)
curl -X POST https://api.cognichem.com/api/v1/jobs/estimate \
-H "X-Api-Key: $COGNICHEM_API_KEY" \
-H "Content-Type: application/json" \
-d '{"job_type": "purchasability-screen", "resource": "cpu", "payload": {}}'
# Submit (retrying with the same Idempotency-Key never submits twice)
curl -X POST https://api.cognichem.com/api/v1/jobs/submit \
-H "X-Api-Key: $COGNICHEM_API_KEY" \
-H "Idempotency-Key: $(uuidgen)" \
-H "Content-Type: application/json" \
-d '{"job_name": "purchasability-screen-1", "job_type": "purchasability-screen", "resource": "cpu", "payload": { ... }}'Cheminformatics & Structure
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